[(3S,5R)-5,9-dimethyldec-8-en-3-yl] 4-bromobenzenesulfonate

C18H27BrO3S — CID 122217656

IUPAC[(3S,5R)-5,9-dimethyldec-8-en-3-yl] 4-bromobenzenesulfonate
SMILESCC[C@@H](C[C@H](C)CCC=C(C)C)OS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C18H27BrO3S/c1-5-17(13-15(4)8-6-7-14(2)3)22-23(20,21)18-11-9-16(19)10-12-18/h7,9-12,15,17H,5-6,8,13H2,1-4H3/t15-,17+/m1/s1
InChIKeyLIBUVQZSXPLZJM-WBVHZDCISA-N
MW403.38 g/mol
LogP5.71
Rot. Bonds9

About [(3S,5R)-5,9-dimethyldec-8-en-3-yl] 4-bromobenzenesulfonate

[(3S,5R)-5,9-dimethyldec-8-en-3-yl] 4-bromobenzenesulfonate (PubChem CID 122217656) has the molecular formula C18H27BrO3S and a molecular weight of 403.38 g/mol. Its IUPAC name is [(3S,5R)-5,9-dimethyldec-8-en-3-yl] 4-bromobenzenesulfonate.

Molecular Properties

Compound Name[(3S,5R)-5,9-dimethyldec-8-en-3-yl] 4-bromobenzenesulfonate
PubChem CID122217656
Molecular FormulaC18H27BrO3S
Molecular Weight403.38 g/mol
Exact Mass402.09
IUPAC Name[(3S,5R)-5,9-dimethyldec-8-en-3-yl] 4-bromobenzenesulfonate
SMILESCC[C@@H](C[C@H](C)CCC=C(C)C)OS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C18H27BrO3S/c1-5-17(13-15(4)8-6-7-14(2)3)22-23(20,21)18-11-9-16(19)10-12-18/h7,9-12,15,17H,5-6,8,13H2,1-4H3/t15-,17+/m1/s1
InChIKeyLIBUVQZSXPLZJM-WBVHZDCISA-N
XLogP5.71
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.38
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[(5R)-5-methylnon-8-en-3-yl] 4-methylbenzenesulfonate
CID 89156244
6-methylhept-5-en-2-yl 4-methylbenzenesulfonate
CID 13213644
(1,1-dideuterio-3,7,11-trimethyldodec-10-enyl) 4-methylbenzenesulfonate
CID 11326547
[(2R)-1-[(3,4-dimethoxyphenyl)methoxy]butan-2-yl] 4-bromobenzenesulfonate
CID 71661728
[(6E,10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yl] benzenesulfonate
CID 89466477
(6R)-8,8-bis[(3R)-3,7-dimethyloct-6-enoxy]-2,6-dimethyloct-2-ene
CID 87863892
1-(4-bromophenyl)propan-2-yl 4-methylbenzenesulfonate
CID 175087123
2-(4-methylphenyl)sulfonyloxybutyl 4-methylbenzenesulfonate
CID 11112108
heptan-3-yl benzenesulfonate
CID 89440387
phenyl 3,7-dimethyloct-6-enoate
CID 142994428
2-[(3R)-3,7-dimethyloct-6-enoyl]oxybenzoic acid
CID 125495466
1-bromo-4-(2-methylpropylsulfonyl)benzene
CID 56776816

Frequently Asked Questions

What is the IUPAC name of [(3S,5R)-5,9-dimethyldec-8-en-3-yl] 4-bromobenzenesulfonate?
The IUPAC name of [(3S,5R)-5,9-dimethyldec-8-en-3-yl] 4-bromobenzenesulfonate (CID 122217656) is [(3S,5R)-5,9-dimethyldec-8-en-3-yl] 4-bromobenzenesulfonate.
What is the SMILES notation for [(3S,5R)-5,9-dimethyldec-8-en-3-yl] 4-bromobenzenesulfonate?
The canonical SMILES for [(3S,5R)-5,9-dimethyldec-8-en-3-yl] 4-bromobenzenesulfonate is CC[C@@H](C[C@H](C)CCC=C(C)C)OS(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of [(3S,5R)-5,9-dimethyldec-8-en-3-yl] 4-bromobenzenesulfonate?
The InChIKey is LIBUVQZSXPLZJM-WBVHZDCISA-N. The full InChI is InChI=1S/C18H27BrO3S/c1-5-17(13-15(4)8-6-7-14(2)3)22-23(20,21)18-11-9-16(19)10-12-18/h7,9-12,15,17H,5-6,8,13H2,1-4H3/t15-,17+/m1/s1.
What are the key properties of [(3S,5R)-5,9-dimethyldec-8-en-3-yl] 4-bromobenzenesulfonate?
[(3S,5R)-5,9-dimethyldec-8-en-3-yl] 4-bromobenzenesulfonate has a molecular weight of 403.38 g/mol, XLogP of 5.71, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R)-5,9-dimethyldec-8-en-3-yl] 4-bromobenzenesulfonate is sourced from PubChem (CID 122217656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).